GENERAL INFO

Title: 000298279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -575.298441158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0932 2.1393 0.4351 3.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4797 -67.1822 -72.4976 2.2872 2.1598 0.8221

JOB |

Energies

Energy Value Units
SCF Done: -575.298394038 Eh
Zero-point correction 0.208923 Eh
Thermal correction to Energy 0.221260 Eh
Thermal correction to Enthalpy 0.222205 Eh
Thermal correction to Gibbs Free Energy 0.170956 Eh
Sum of electronic and zero-point Energies -575.089472 Eh
Sum of electronic and thermal Energies -575.077134 Eh
Sum of electronic and thermal Enthalpies -575.076189 Eh
Sum of electronic and thermal Free Energies -575.127438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0218 3.0177 -0.2031 3.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0977 -63.0063 -72.3869 6.9938 2.2148 0.9899

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